1-(2-chlorophenyl)but-3-en-1-ol

• ChemBase ID: 144745
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: C=CCC(c1ccccc1Cl)O
• Canonical SMILES: C=CCC(c1ccccc1Cl)O
• InChI: InChI=1S/C10H11ClO/c1-2-5-10(12)8-6-3-4-7-9(8)11/h2-4,6-7,10,12H,1,5H2
• InChIKey: BFIIUQFVPDIOLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)but-3-en-1-ol
• IUPAC Traditional name: 1-(2-chlorophenyl)but-3-en-1-ol
• Synonyms: 1-(2-Chlorophenyl)-3-buten-1-ol; 1-(2-氯苯基)-3-丁烯-1-醇

Database IDs

• CAS Number: 24165-66-0
• MDL Number: MFCD03427116
• PubChem SID: 162238957; 24879080
• PubChem CID: 346412

CALCULATED PROPERTIES

• Acid pKa: 14.210997
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8896189
• LogD (pH = 7.4): 2.8896189
• Log P: 2.8896189
• Molar Refractivity: 51.2666 cm^3
• Polarizability: 19.931198 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-35 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: ClC6H4CH(OH)CH2CH=CH2

DETAILS

Sigma Aldrich - 550930

Packaging
5 g in glass bottle